< Back to small molecule database

US20250122183, Example 239

E3L036679
Internal ID: BDB036679
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036679/BDB036679.sdf
Basic Properties
Compound ID
E3L036679
Internal ID
BDB036679
Molecular formula
C25H29N5O8S
Molecular weight
559.601000
Exact mass
559.173684
XLogP
3.7714
TPSA
159.0600
HBA / HBD
11 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 2.10000000 nM
3 activity record(s) imported
InChIKey
OADRUKANCREWTO-JOCHJYFZSA-N
SMILES
CCc1cc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cc([C@H]5COCCO5)cc4OC)c3cc2OC)[nH]n1
Aliases
BDBM731026 (preferred) US20250122183, Example 239 (source_name) BDBM731026 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q6IE81 JADE1;KIAA1807;PHF17
Protein Jade-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM731026 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM731026 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM731026 Open - 10.7270/Q2V129C4
PubChem CID176511526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cc([C@H]5COCCO5)cc4OC)c3cc2OC)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036679/BDB036679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036679/BDB036679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036679/BDB036679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036679/BDB036679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036679/BDB036679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM731026 Ki 14 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM731026 Ki 14 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM731026 Ki 2.1 nM Very high DOI: 10.7270/Q2V129C4 1